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Revert to legacy format when writing forces to file
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Ole Schütt
Ole Schütt
parent
9743db9d08
commit
e5c796164a
1 changed files with 123 additions and 5 deletions
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@ -16,6 +16,7 @@ MODULE force_env_utils
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USE constraint, ONLY: rattle_control,&
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shake_control
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USE constraint_util, ONLY: getold
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USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
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USE cp_subsys_types, ONLY: cp_subsys_get,&
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cp_subsys_type
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USE cp_units, ONLY: cp_unit_from_cp2k
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@ -34,7 +35,8 @@ MODULE force_env_utils
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USE particle_list_types, ONLY: particle_list_type
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USE particle_types, ONLY: update_particle_set
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USE physcon, ONLY: angstrom
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USE string_utilities, ONLY: lowercase
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USE string_utilities, ONLY: lowercase,&
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uppercase
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#include "./base/base_uses.f90"
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IMPLICIT NONE
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@ -402,7 +404,41 @@ CONTAINS
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END SUBROUTINE rescale_forces
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! **************************************************************************************************
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!> \brief Write forces
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!> \brief Write forces either to the screen or to a file.
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!> \param particles ...
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!> \param iw ...
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!> \param label ...
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!> \param ndigits ...
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!> \param unit_string ...
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!> \param total_force ...
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!> \param grand_total_force ...
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!> \param zero_force_core_shell_atom ...
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!> \author Ole Schuett
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! **************************************************************************************************
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SUBROUTINE write_forces(particles, iw, label, ndigits, unit_string, total_force, &
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grand_total_force, zero_force_core_shell_atom)
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TYPE(particle_list_type), POINTER :: particles
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INTEGER, INTENT(IN) :: iw
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CHARACTER(LEN=*), INTENT(IN) :: label
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INTEGER, INTENT(IN) :: ndigits
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CHARACTER(LEN=default_string_length), INTENT(IN) :: unit_string
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REAL(KIND=dp), DIMENSION(3), INTENT(OUT) :: total_force
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REAL(KIND=dp), DIMENSION(3), INTENT(INOUT), &
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OPTIONAL :: grand_total_force
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LOGICAL, INTENT(IN), OPTIONAL :: zero_force_core_shell_atom
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IF (iw == cp_logger_get_default_io_unit()) THEN
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CALL write_forces_to_screen(particles, iw, label, ndigits, unit_string, total_force, &
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grand_total_force, zero_force_core_shell_atom)
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ELSE
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CALL write_forces_to_file(particles, iw, label, ndigits, total_force, &
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grand_total_force, zero_force_core_shell_atom)
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END IF
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END SUBROUTINE write_forces
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! **************************************************************************************************
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!> \brief Write forces to the screen.
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!>
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!> \param particles ...
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!> \param iw ...
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@ -414,8 +450,8 @@ CONTAINS
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!> \param zero_force_core_shell_atom ...
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!> \author MK (06.09.2010)
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! **************************************************************************************************
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SUBROUTINE write_forces(particles, iw, label, ndigits, unit_string, total_force, &
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grand_total_force, zero_force_core_shell_atom)
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SUBROUTINE write_forces_to_screen(particles, iw, label, ndigits, unit_string, total_force, &
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grand_total_force, zero_force_core_shell_atom)
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TYPE(particle_list_type), POINTER :: particles
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INTEGER, INTENT(IN) :: iw
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@ -499,7 +535,89 @@ CONTAINS
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SQRT(SUM(grand_total_force(1:3)**2))
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END IF
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END SUBROUTINE write_forces
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END SUBROUTINE write_forces_to_screen
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! **************************************************************************************************
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!> \brief Write forces to a file using our stable legacy format. Please don't change the format.
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!>
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!> \param particles ...
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!> \param iw ...
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!> \param label ...
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!> \param ndigits ...
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!> \param total_force ...
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!> \param grand_total_force ...
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!> \param zero_force_core_shell_atom ...
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!> \author MK (06.09.2010)
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! **************************************************************************************************
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SUBROUTINE write_forces_to_file(particles, iw, label, ndigits, total_force, &
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grand_total_force, zero_force_core_shell_atom)
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TYPE(particle_list_type), POINTER :: particles
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INTEGER, INTENT(IN) :: iw
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CHARACTER(LEN=*), INTENT(IN) :: label
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INTEGER, INTENT(IN) :: ndigits
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REAL(KIND=dp), DIMENSION(3), INTENT(OUT) :: total_force
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REAL(KIND=dp), DIMENSION(3), INTENT(INOUT), &
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OPTIONAL :: grand_total_force
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LOGICAL, INTENT(IN), OPTIONAL :: zero_force_core_shell_atom
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CHARACTER(LEN=23) :: fmtstr3
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CHARACTER(LEN=36) :: fmtstr2
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CHARACTER(LEN=46) :: fmtstr1
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CHARACTER(LEN=LEN_TRIM(label)) :: uc_label
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INTEGER :: i, ikind, iparticle, n
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LOGICAL :: zero_force
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REAL(KIND=dp), DIMENSION(3) :: f
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IF (iw > 0) THEN
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CPASSERT(ASSOCIATED(particles))
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n = MIN(MAX(1, ndigits), 20)
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fmtstr1 = "(/,T2,A,/,/,T2,A,T11,A,T18,A,T35,A1,2( X,A1))"
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WRITE (UNIT=fmtstr1(39:40), FMT="(I2)") n + 6
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fmtstr2 = "(T2,I6,1X,I6,T21,A,T28,3(1X,F . ))"
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WRITE (UNIT=fmtstr2(33:34), FMT="(I2)") n
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WRITE (UNIT=fmtstr2(30:31), FMT="(I2)") n + 6
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fmtstr3 = "(T2,A,T28,4(1X,F . ))"
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WRITE (UNIT=fmtstr3(20:21), FMT="(I2)") n
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WRITE (UNIT=fmtstr3(17:18), FMT="(I2)") n + 6
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IF (PRESENT(zero_force_core_shell_atom)) THEN
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zero_force = zero_force_core_shell_atom
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ELSE
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zero_force = .FALSE.
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END IF
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uc_label = TRIM(label)
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CALL uppercase(uc_label)
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WRITE (UNIT=iw, FMT=fmtstr1) &
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uc_label//" FORCES in [a.u.]", "# Atom", "Kind", "Element", "X", "Y", "Z"
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total_force(1:3) = 0.0_dp
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DO iparticle = 1, particles%n_els
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ikind = particles%els(iparticle)%atomic_kind%kind_number
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IF (particles%els(iparticle)%atom_index /= 0) THEN
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i = particles%els(iparticle)%atom_index
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ELSE
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i = iparticle
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END IF
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IF (zero_force .AND. (particles%els(iparticle)%shell_index /= 0)) THEN
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f(1:3) = 0.0_dp
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ELSE
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f(1:3) = particles%els(iparticle)%f(1:3)
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END IF
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WRITE (UNIT=iw, FMT=fmtstr2) &
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i, ikind, particles%els(iparticle)%atomic_kind%element_symbol, f(1:3)
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total_force(1:3) = total_force(1:3) + f(1:3)
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END DO
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WRITE (UNIT=iw, FMT=fmtstr3) &
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"SUM OF "//uc_label//" FORCES", total_force(1:3), SQRT(SUM(total_force(:)**2))
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END IF
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IF (PRESENT(grand_total_force)) THEN
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grand_total_force(1:3) = grand_total_force(1:3) + total_force(1:3)
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WRITE (UNIT=iw, FMT="(A)") ""
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WRITE (UNIT=iw, FMT=fmtstr3) &
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"GRAND TOTAL FORCE", grand_total_force(1:3), SQRT(SUM(grand_total_force(:)**2))
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END IF
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END SUBROUTINE write_forces_to_file
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! **************************************************************************************************
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!> \brief Write the atomic coordinates, types, and energies
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